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Neutral molecules with sufficiently large dipole moments can bind electronsin diffuse nonvalence orbitals with most of their charge density far from thenuclei, forming so-called dipole-bound anions. Because long-range correlationeffects play an important role in the binding of an excess electron and overallbinding energies are often only of the order of 10-100s of wave numbers,predictively modeling dipole-bound anions remains a challenge. Here, wedemonstrate that quantum Monte Carlo methods can accurately characterizemolecular dipole-bound anions with near threshold dipole moments. We also showthat correlated sampling Auxiliary Field Quantum Monte Carlo is particularlywell-suited for resolving the fine energy differences between the neutral andanionic species. These results shed light on the fundamental limitations ofquantum Monte Carlo methods and pave the way toward using them for the study ofweakly-bound species that are too large to model using traditional electronstructure methods.

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods